CID 145279170

C25H27F3N8O2S2 — CID 145279170

IUPAC—
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)ncc2C(F)(F)F)c1.SS
InChIInChI=1S/C25H25F3N8O2.H2S2/c1-3-22(38)31-17-5-4-6-18(13-17)32-23-20(25(26,27)28)15-30-24(34-23)33-19-7-8-21(29-14-19)36-11-9-35(10-12-36)16(2)37;1-2/h3-8,13-15H,1,9-12H2,2H3,(H,31,38)(H2,30,32,33,34);1-2H
InChIKeyUHKXHZQMDILYBC-UHFFFAOYSA-N
MW592.67 g/mol
LogP4.93
Rot. Bonds7

About CID 145279170

CID 145279170 (PubChem CID 145279170) has the molecular formula C25H27F3N8O2S2 and a molecular weight of 592.67 g/mol.

Molecular Properties

Compound NameCID 145279170
PubChem CID145279170
Molecular FormulaC25H27F3N8O2S2
Molecular Weight592.67 g/mol
Exact Mass592.17
IUPAC Name—
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)ncc2C(F)(F)F)c1.SS
InChIInChI=1S/C25H25F3N8O2.H2S2/c1-3-22(38)31-17-5-4-6-18(13-17)32-23-20(25(26,27)28)15-30-24(34-23)33-19-7-8-21(29-14-19)36-11-9-35(10-12-36)16(2)37;1-2/h3-8,13-15H,1,9-12H2,2H3,(H,31,38)(H2,30,32,33,34);1-2H
InChIKeyUHKXHZQMDILYBC-UHFFFAOYSA-N
XLogP4.93
TPSA115.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135267923
ethane;[2-[4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 145279159
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(2-methoxy-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159110864
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
ethane;N-[3-[[2-[(2-methoxy-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145279179
N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 162570410
N-[3-[[2-[4-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118465000
N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135267908
ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698
N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
CID 145279129
N-[3-[[2-[2-methoxy-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57335811
N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129232101

Frequently Asked Questions

What is the IUPAC name of CID 145279170?
The IUPAC name of CID 145279170 (CID 145279170) is not available.
What is the SMILES notation for CID 145279170?
The canonical SMILES for CID 145279170 is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)ncc2C(F)(F)F)c1.SS.
What is the InChIKey of CID 145279170?
The InChIKey is UHKXHZQMDILYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2.H2S2/c1-3-22(38)31-17-5-4-6-18(13-17)32-23-20(25(26,27)28)15-30-24(34-23)33-19-7-8-21(29-14-19)36-11-9-35(10-12-36)16(2)37;1-2/h3-8,13-15H,1,9-12H2,2H3,(H,31,38)(H2,30,32,33,34);1-2H.
What are the key properties of CID 145279170?
CID 145279170 has a molecular weight of 592.67 g/mol, XLogP of 4.93, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145279170 is sourced from PubChem (CID 145279170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).